3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

C12H9Cl2F3N2O2 — CID 63349341

IUPAC3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1nc(Cc2c(Cl)cccc2Cl)no1)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3N2O2/c13-7-2-1-3-8(14)6(7)4-10-18-11(21-19-10)5-9(20)12(15,16)17/h1-3,9,20H,4-5H2
InChIKeyRLCULVNCHHGMKW-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.43
Rot. Bonds4

About 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol

3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63349341) has the molecular formula C12H9Cl2F3N2O2 and a molecular weight of 341.12 g/mol. Its IUPAC name is 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID63349341
Molecular FormulaC12H9Cl2F3N2O2
Molecular Weight341.12 g/mol
Exact Mass340.00
IUPAC Name3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
SMILESOC(Cc1nc(Cc2c(Cl)cccc2Cl)no1)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3N2O2/c13-7-2-1-3-8(14)6(7)4-10-18-11(21-19-10)5-9(20)12(15,16)17/h1-3,9,20H,4-5H2
InChIKeyRLCULVNCHHGMKW-UHFFFAOYSA-N
XLogP3.43
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol (CID 63349341) is 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is OC(Cc1nc(Cc2c(Cl)cccc2Cl)no1)C(F)(F)F.
What is the InChIKey of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RLCULVNCHHGMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2O2/c13-7-2-1-3-8(14)6(7)4-10-18-11(21-19-10)5-9(20)12(15,16)17/h1-3,9,20H,4-5H2.
What are the key properties of 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol?
3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 341.12 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63349341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).